3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C19H21N5O3S — CID 128542928

IUPAC3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESO=S(=O)(c1cnn2c1OCCC2)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C19H21N5O3S/c25-28(26,18-14-21-24-6-3-11-27-19(18)24)23-9-7-22(8-10-23)17-13-20-12-15-4-1-2-5-16(15)17/h1-2,4-5,12-14H,3,6-11H2
InChIKeyJAQWZNRBDBEUGI-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.72
Rot. Bonds3

About 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 128542928) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID128542928
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESO=S(=O)(c1cnn2c1OCCC2)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C19H21N5O3S/c25-28(26,18-14-21-24-6-3-11-27-19(18)24)23-9-7-22(8-10-23)17-13-20-12-15-4-1-2-5-16(15)17/h1-2,4-5,12-14H,3,6-11H2
InChIKeyJAQWZNRBDBEUGI-UHFFFAOYSA-N
XLogP1.72
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 128542928) is 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is O=S(=O)(c1cnn2c1OCCC2)N1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is JAQWZNRBDBEUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-28(26,18-14-21-24-6-3-11-27-19(18)24)23-9-7-22(8-10-23)17-13-20-12-15-4-1-2-5-16(15)17/h1-2,4-5,12-14H,3,6-11H2.
What are the key properties of 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 399.48 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isoquinolin-4-ylpiperazin-1-yl)sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 128542928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).